1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea

C21H25BN4O5S — CID 170601005

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(CC2C=CB(O)OC2)n1
InChIInChI=1S/C21H25BN4O5S/c27-21(23-20-17-5-1-3-15(17)11-16-4-2-6-18(16)20)25-32(29,30)19-8-10-26(24-19)12-14-7-9-22(28)31-13-14/h7-11,14,28H,1-6,12-13H2,(H2,23,25,27)
InChIKeyHAZFPKVMEHDNCD-UHFFFAOYSA-N
MW456.33 g/mol
LogP1.59
Rot. Bonds5

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea (PubChem CID 170601005) has the molecular formula C21H25BN4O5S and a molecular weight of 456.33 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea
PubChem CID170601005
Molecular FormulaC21H25BN4O5S
Molecular Weight456.33 g/mol
Exact Mass456.16
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(CC2C=CB(O)OC2)n1
InChIInChI=1S/C21H25BN4O5S/c27-21(23-20-17-5-1-3-15(17)11-16-4-2-6-18(16)20)25-32(29,30)19-8-10-26(24-19)12-14-7-9-22(28)31-13-14/h7-11,14,28H,1-6,12-13H2,(H2,23,25,27)
InChIKeyHAZFPKVMEHDNCD-UHFFFAOYSA-N
XLogP1.59
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea (CID 170601005) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(CC2C=CB(O)OC2)n1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea?
The InChIKey is HAZFPKVMEHDNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN4O5S/c27-21(23-20-17-5-1-3-15(17)11-16-4-2-6-18(16)20)25-32(29,30)19-8-10-26(24-19)12-14-7-9-22(28)31-13-14/h7-11,14,28H,1-6,12-13H2,(H2,23,25,27).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea has a molecular weight of 456.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2-hydroxy-5,6-dihydrooxaborinin-5-yl)methyl]pyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 170601005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).